1-chloro-1-fluoroethane;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]formamide;formaldehyde;N-methylpropan-2-amine

C33H48ClFN8O3 — CID 142342796

About 1-chloro-1-fluoroethane;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]formamide;formaldehyde;N-methylpropan-2-amine

1-chloro-1-fluoroethane;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]formamide;formaldehyde;N-methylpropan-2-amine (PubChem CID 142342796) has the molecular formula C33H48ClFN8O3 and a molecular weight of 659.25 g/mol. Its IUPAC name is 1-chloro-1-fluoroethane;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]formamide;formaldehyde;N-methylpropan-2-amine.

Molecular Properties

• Compound Name: 1-chloro-1-fluoroethane;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]formamide;formaldehyde;N-methylpropan-2-amine
• PubChem CID: 142342796
• Molecular Formula: C33H48ClFN8O3
• Molecular Weight: 659.25 g/mol
• Exact Mass: 658.35
• IUPAC Name: 1-chloro-1-fluoroethane;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]formamide;formaldehyde;N-methylpropan-2-amine
• SMILES: C=O.CC(F)Cl.CNC(C)C.COc1cc(N(C)CCN(C)C)c(NC=O)cc1Nc1ncc(C)c(-c2c[nH]c3ccccc23)n1
• InChI: InChI=1S/C26H31N7O2.C4H11N.C2H4ClF.CH2O/c1-17-14-28-26(31-25(17)19-15-27-20-9-7-6-8-18(19)20)30-22-12-21(29-16-34)23(13-24(22)35-5)33(4)11-10-32(2)3;1-4(2)5-3;1-2(3)4;1-2/h6-9,12-16,27H,10-11H2,1-5H3,(H,29,34)(H,28,30,31);4-5H,1-3H3;2H,1H3;1H2
• InChIKey: BIQQHOOLAFNCFK-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 127.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.25
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-fluoroethane;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]formamide;formaldehyde;N-methylpropan-2-amine?

The IUPAC name of 1-chloro-1-fluoroethane;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]formamide;formaldehyde;N-methylpropan-2-amine (CID 142342796) is 1-chloro-1-fluoroethane;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]formamide;formaldehyde;N-methylpropan-2-amine.

What is the SMILES notation for 1-chloro-1-fluoroethane;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]formamide;formaldehyde;N-methylpropan-2-amine?

The canonical SMILES for 1-chloro-1-fluoroethane;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]formamide;formaldehyde;N-methylpropan-2-amine is C=O.CC(F)Cl.CNC(C)C.COc1cc(N(C)CCN(C)C)c(NC=O)cc1Nc1ncc(C)c(-c2c[nH]c3ccccc23)n1.

What is the InChIKey of 1-chloro-1-fluoroethane;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]formamide;formaldehyde;N-methylpropan-2-amine?

The InChIKey is BIQQHOOLAFNCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2.C4H11N.C2H4ClF.CH2O/c1-17-14-28-26(31-25(17)19-15-27-20-9-7-6-8-18(19)20)30-22-12-21(29-16-34)23(13-24(22)35-5)33(4)11-10-32(2)3;1-4(2)5-3;1-2(3)4;1-2/h6-9,12-16,27H,10-11H2,1-5H3,(H,29,34)(H,28,30,31);4-5H,1-3H3;2H,1H3;1H2.

What are the key properties of 1-chloro-1-fluoroethane;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]formamide;formaldehyde;N-methylpropan-2-amine?

1-chloro-1-fluoroethane;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]formamide;formaldehyde;N-methylpropan-2-amine has a molecular weight of 659.25 g/mol, XLogP of 6.22, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-1-fluoroethane;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]formamide;formaldehyde;N-methylpropan-2-amine is sourced from PubChem (CID 142342796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).